5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine

C24H25N5O2S — CID 162691605

IUPAC5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4n[nH]c(-c5ccc(S(C)(=O)=O)cc5)c4c3)cc2)CC1
InChIInChI=1S/C24H25N5O2S/c1-28-11-13-29(14-12-28)20-7-3-17(4-8-20)19-15-22-23(26-27-24(22)25-16-19)18-5-9-21(10-6-18)32(2,30)31/h3-10,15-16H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyKKWAEHVIAXNHQB-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.45
Rot. Bonds4

About 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine

5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine (PubChem CID 162691605) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine
PubChem CID162691605
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4n[nH]c(-c5ccc(S(C)(=O)=O)cc5)c4c3)cc2)CC1
InChIInChI=1S/C24H25N5O2S/c1-28-11-13-29(14-12-28)20-7-3-17(4-8-20)19-15-22-23(26-27-24(22)25-16-19)18-5-9-21(10-6-18)32(2,30)31/h3-10,15-16H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyKKWAEHVIAXNHQB-UHFFFAOYSA-N
XLogP3.45
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine (CID 162691605) is 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine is CN1CCN(c2ccc(-c3cnc4n[nH]c(-c5ccc(S(C)(=O)=O)cc5)c4c3)cc2)CC1.
What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is KKWAEHVIAXNHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-28-11-13-29(14-12-28)20-7-3-17(4-8-20)19-15-22-23(26-27-24(22)25-16-19)18-5-9-21(10-6-18)32(2,30)31/h3-10,15-16H,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine?
5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 447.56 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylsulfonylphenyl)-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 162691605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).